Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:55:51 UTC |
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Update Date | 2022-03-07 03:17:48 UTC |
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HMDB ID | HMDB0061850 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Bourbonene |
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Description | alpha-cis-bergamotene belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. alpha-cis-bergamotene is possibly neutral. |
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Structure | CC(C)C1CCC2(C)C3CC=C(C)C3C12 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3 |
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Synonyms | Value | Source |
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a-cis-Bergamotene | Generator | Α-cis-bergamotene | Generator | a-Bourbonene | HMDB, Generator | Α-bourbonene | Generator |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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IUPAC Name | 3,7-dimethyl-10-(propan-2-yl)tricyclo[5.3.0.0²,⁶]dec-3-ene |
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Traditional Name | 10-isopropyl-3,7-dimethyltricyclo[5.3.0.0²,⁶]dec-3-ene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2(C)C3CC=C(C)C3C12 |
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InChI Identifier | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3 |
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InChI Key | FAIMMSRDTUMTQR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Pinane monoterpenoid
- Bicyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Bourbonene GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5900000000-9847e705c15174fceea6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Bourbonene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 10V, Positive-QTOF | splash10-0a4i-1390000000-3b5b314c577ce4b7ba77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 20V, Positive-QTOF | splash10-0a4i-4960000000-e5546c599bde1ef4a8fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 40V, Positive-QTOF | splash10-0pvi-9400000000-e17f23f8951b6dbd07d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 10V, Negative-QTOF | splash10-0udi-0090000000-9fc6af0a86374be44980 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 20V, Negative-QTOF | splash10-0udi-0190000000-c78ccaaa6c091faae3cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 40V, Negative-QTOF | splash10-0f79-2910000000-876ac385a6bc4b1b4200 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 40V, Negative-QTOF | splash10-0udi-0090000000-1ac141a9b7a368d60a94 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 10V, Positive-QTOF | splash10-0a4i-1190000000-740c0d80a070abd745b4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 20V, Positive-QTOF | splash10-00fr-4910000000-2289db2164eb019ea922 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bourbonene 40V, Positive-QTOF | splash10-004i-9100000000-bda24ee5de358a13426c | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB006612 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 13889655 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Orav A, Raal A, Arak E: Essential oil composition of Pimpinella anisum L. fruits from various European countries. Nat Prod Res. 2008 Feb 15;22(3):227-32. doi: 10.1080/14786410701424667. [PubMed:18266152 ]
- Schreier P, Drawert F, Junker A: [Sesquiterpene hydrocarbons from grapes (author's transl)]. Z Lebensm Unters Forsch. 1976;160(3):271-4. [PubMed:983335 ]
- Roussis V, Vagias C, Tsitsimpikou C, Diamantopoulou N: Chemical variability of the volatile metabolites from the Caribbean corals of the genus Gorgonia. Z Naturforsch C. 2000 May-Jun;55(5-6):431-41. [PubMed:10928556 ]
- Thoppil JE: Essential oil analysis of Eusteralis deccanensis Panigrahi (Lamiaceae). Boll Chim Farm. 2000 Jul-Aug;139(4):194-5. [PubMed:11059104 ]
- Reza GH, Ebrahim S, Hossien H: Analysis by gas chromatography-mass spectrometry of essential oil from seeds and aerial parts of Ferulago angulata (Schlecht.) Boiss gathered in Nevakoh and Shahoo, Zagross mountain, West of Iran. Pak J Biol Sci. 2007 Mar 1;10(5):814-7. [PubMed:19069871 ]
- Ozturk M, Tel G, Duru ME, Harmandar M, Topcu G: The effect of temperature on the essential oil components of Salvia potentillifolia obtained by various methods. Nat Prod Commun. 2009 Jul;4(7):1017-20. [PubMed:19731615 ]
- Hajdari A, Mustafa B, Franz C, Novak J: Variability of essential oils of Betonica officinalis (Lamiaceae) from different wild populations in Kosovo. Nat Prod Commun. 2011 Sep;6(9):1343-6. [PubMed:21941911 ]
- Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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